10.5. Running MD with GROMACS

Important

Deprecated since version v3.2.0: The official in-tree GROMACS patch was removed from DeePMD-kit in v3.2.0 and is no longer maintained.

DeePMD-kit may still be used with GROMACS through third-party integrations maintained outside this repository.

For supported production workflows maintained in-tree, prefer the official LAMMPS interface together with the LAMMPS runtime documentation.

For currently known external implementations, see Interfaces out of DeePMD-kit.